tert-butyl 3-ethyl-4-(4-methoxyphenyl)-3-methyl-2,6-dihydropyridine-1-carboxylate;tert-butyl (3R,4S)-3-ethyl-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate;tert-butyl 3-ethyl-4-oxopiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;pentakis(carbon dioxide)

C103H155F3N6O31S — CID 157346533

IUPACtert-butyl 3-ethyl-4-(4-methoxyphenyl)-3-methyl-2,6-dihydropyridine-1-carboxylate;tert-butyl (3R,4S)-3-ethyl-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate;tert-butyl 3-ethyl-4-oxopiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;pentakis(carbon dioxide)
SMILESCCC1(C)CN(C(=O)OC(C)(C)C)CC=C1OS(=O)(=O)C(F)(F)F.CCC1(C)CN(C(=O)OC(C)(C)C)CC=C1c1ccc(OC)cc1.CCC1(C)CN(C(=O)OC(C)(C)C)CCC1=O.CCC1CN(C(=O)OC(C)(C)C)CCC1=O.CC[C@@]1(C)CN(C(=O)OC(C)(C)C)CC[C@H]1c1ccc(OC)cc1.COc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@]2(C)CO)cc1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C20H31NO3.C20H29NO3.C19H29NO4.C14H22F3NO5S.C13H23NO3.C12H21NO3.5CO2/c2*1-7-20(5)14-21(18(22)24-19(2,3)4)13-12-17(20)15-8-10-16(23-6)11-9-15;1-18(2,3)24-17(22)20-11-10-16(19(4,12-20)13-21)14-6-8-15(23-5)9-7-14;1-6-13(5)9-18(11(19)22-12(2,3)4)8-7-10(13)23-24(20,21)14(15,16)17;1-6-13(5)9-14(8-7-10(13)15)11(16)17-12(2,3)4;1-5-9-8-13(7-6-10(9)14)11(15)16-12(2,3)4;5*2-1-3/h8-11,17H,7,12-14H2,1-6H3;8-12H,7,13-14H2,1-6H3;6-9,16,21H,10-13H2,1-5H3;7H,6,8-9H2,1-5H3;6-9H2,1-5H3;9H,5-8H2,1-4H3;;;;;/t17-,20-;;16-,19+;;;;;;;;/m0.0......../s1
InChIKeyBHAOAHHICSHKCW-XDMRCWIGSA-N
MW2062.44 g/mol
LogP18.32
Rot. Bonds14

About tert-butyl 3-ethyl-4-(4-methoxyphenyl)-3-methyl-2,6-dihydropyridine-1-carboxylate;tert-butyl (3R,4S)-3-ethyl-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate;tert-butyl 3-ethyl-4-oxopiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;pentakis(carbon dioxide)

tert-butyl 3-ethyl-4-(4-methoxyphenyl)-3-methyl-2,6-dihydropyridine-1-carboxylate;tert-butyl (3R,4S)-3-ethyl-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate;tert-butyl 3-ethyl-4-oxopiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;pentakis(carbon dioxide) (PubChem CID 157346533) has the molecular formula C103H155F3N6O31S and a molecular weight of 2062.44 g/mol. Its IUPAC name is tert-butyl 3-ethyl-4-(4-methoxyphenyl)-3-methyl-2,6-dihydropyridine-1-carboxylate;tert-butyl (3R,4S)-3-ethyl-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate;tert-butyl 3-ethyl-4-oxopiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;pentakis(carbon dioxide).

Molecular Properties

Compound Nametert-butyl 3-ethyl-4-(4-methoxyphenyl)-3-methyl-2,6-dihydropyridine-1-carboxylate;tert-butyl (3R,4S)-3-ethyl-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate;tert-butyl 3-ethyl-4-oxopiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;pentakis(carbon dioxide)
PubChem CID157346533
Molecular FormulaC103H155F3N6O31S
Molecular Weight2062.44 g/mol
Exact Mass2061.04
IUPAC Nametert-butyl 3-ethyl-4-(4-methoxyphenyl)-3-methyl-2,6-dihydropyridine-1-carboxylate;tert-butyl (3R,4S)-3-ethyl-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate;tert-butyl 3-ethyl-4-oxopiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;pentakis(carbon dioxide)
SMILESCCC1(C)CN(C(=O)OC(C)(C)C)CC=C1OS(=O)(=O)C(F)(F)F.CCC1(C)CN(C(=O)OC(C)(C)C)CC=C1c1ccc(OC)cc1.CCC1(C)CN(C(=O)OC(C)(C)C)CCC1=O.CCC1CN(C(=O)OC(C)(C)C)CCC1=O.CC[C@@]1(C)CN(C(=O)OC(C)(C)C)CC[C@H]1c1ccc(OC)cc1.COc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@]2(C)CO)cc1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C20H31NO3.C20H29NO3.C19H29NO4.C14H22F3NO5S.C13H23NO3.C12H21NO3.5CO2/c2*1-7-20(5)14-21(18(22)24-19(2,3)4)13-12-17(20)15-8-10-16(23-6)11-9-15;1-18(2,3)24-17(22)20-11-10-16(19(4,12-20)13-21)14-6-8-15(23-5)9-7-14;1-6-13(5)9-18(11(19)22-12(2,3)4)8-7-10(13)23-24(20,21)14(15,16)17;1-6-13(5)9-14(8-7-10(13)15)11(16)17-12(2,3)4;1-5-9-8-13(7-6-10(9)14)11(15)16-12(2,3)4;5*2-1-3/h8-11,17H,7,12-14H2,1-6H3;8-12H,7,13-14H2,1-6H3;6-9,16,21H,10-13H2,1-5H3;7H,6,8-9H2,1-5H3;6-9H2,1-5H3;9H,5-8H2,1-4H3;;;;;/t17-,20-;;16-,19+;;;;;;;;/m0.0......../s1
InChIKeyBHAOAHHICSHKCW-XDMRCWIGSA-N
XLogP18.32
TPSA473.37 Ų
H-Bond Donors1
H-Bond Acceptors31
Rotatable Bonds14
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002062.44
LogP ≤ 518.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tert-butyl 3-ethyl-4-(4-methoxyphenyl)-3-methyl-2,6-dihydropyridine-1-carboxylate;tert-butyl (3R,4S)-3-ethyl-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate;tert-butyl 3-ethyl-4-oxopiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;pentakis(carbon dioxide) with MolForge

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Related Compounds

tert-butyl (3R,4S)-4-(4-methoxyphenyl)-3-methyl-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate
CID 130271598
1-O-tert-butyl 3-O-ethyl (3R)-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylate
CID 175703009
tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 39872159
tert-butyl 3,3-difluoro-4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]piperidine-1-carboxylate
CID 170737547
tert-butyl 3-(4-methoxybenzoyl)-4-oxopiperidine-1-carboxylate
CID 139296234
tert-butyl 4-hydroxy-3-(hydroxymethyl)-3-methylpiperidine-1-carboxylate
CID 118798712
tert-butyl (4R)-3-(methoxymethyl)-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 145270473
4-(4-chlorophenyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 22228454
tert-butyl (4R)-4-(4-methoxyphenyl)-3-oxopiperidine-1-carboxylate
CID 95566612
tert-butyl (3S)-3-fluoro-4-oxo-3-(trifluoromethyl)piperidine-1-carboxylate
CID 135241339
tert-butyl (3S,4R)-3-(4-methoxyphenyl)-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 153407398
tert-butyl 4-ethyl-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 156626504

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-4-(4-methoxyphenyl)-3-methyl-2,6-dihydropyridine-1-carboxylate;tert-butyl (3R,4S)-3-ethyl-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate;tert-butyl 3-ethyl-4-oxopiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;pentakis(carbon dioxide)?
The IUPAC name of tert-butyl 3-ethyl-4-(4-methoxyphenyl)-3-methyl-2,6-dihydropyridine-1-carboxylate;tert-butyl (3R,4S)-3-ethyl-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate;tert-butyl 3-ethyl-4-oxopiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;pentakis(carbon dioxide) (CID 157346533) is tert-butyl 3-ethyl-4-(4-methoxyphenyl)-3-methyl-2,6-dihydropyridine-1-carboxylate;tert-butyl (3R,4S)-3-ethyl-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate;tert-butyl 3-ethyl-4-oxopiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;pentakis(carbon dioxide).
What is the SMILES notation for tert-butyl 3-ethyl-4-(4-methoxyphenyl)-3-methyl-2,6-dihydropyridine-1-carboxylate;tert-butyl (3R,4S)-3-ethyl-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate;tert-butyl 3-ethyl-4-oxopiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;pentakis(carbon dioxide)?
The canonical SMILES for tert-butyl 3-ethyl-4-(4-methoxyphenyl)-3-methyl-2,6-dihydropyridine-1-carboxylate;tert-butyl (3R,4S)-3-ethyl-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate;tert-butyl 3-ethyl-4-oxopiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;pentakis(carbon dioxide) is CCC1(C)CN(C(=O)OC(C)(C)C)CC=C1OS(=O)(=O)C(F)(F)F.CCC1(C)CN(C(=O)OC(C)(C)C)CC=C1c1ccc(OC)cc1.CCC1(C)CN(C(=O)OC(C)(C)C)CCC1=O.CCC1CN(C(=O)OC(C)(C)C)CCC1=O.CC[C@@]1(C)CN(C(=O)OC(C)(C)C)CC[C@H]1c1ccc(OC)cc1.COc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@]2(C)CO)cc1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of tert-butyl 3-ethyl-4-(4-methoxyphenyl)-3-methyl-2,6-dihydropyridine-1-carboxylate;tert-butyl (3R,4S)-3-ethyl-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate;tert-butyl 3-ethyl-4-oxopiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;pentakis(carbon dioxide)?
The InChIKey is BHAOAHHICSHKCW-XDMRCWIGSA-N. The full InChI is InChI=1S/C20H31NO3.C20H29NO3.C19H29NO4.C14H22F3NO5S.C13H23NO3.C12H21NO3.5CO2/c2*1-7-20(5)14-21(18(22)24-19(2,3)4)13-12-17(20)15-8-10-16(23-6)11-9-15;1-18(2,3)24-17(22)20-11-10-16(19(4,12-20)13-21)14-6-8-15(23-5)9-7-14;1-6-13(5)9-18(11(19)22-12(2,3)4)8-7-10(13)23-24(20,21)14(15,16)17;1-6-13(5)9-14(8-7-10(13)15)11(16)17-12(2,3)4;1-5-9-8-13(7-6-10(9)14)11(15)16-12(2,3)4;5*2-1-3/h8-11,17H,7,12-14H2,1-6H3;8-12H,7,13-14H2,1-6H3;6-9,16,21H,10-13H2,1-5H3;7H,6,8-9H2,1-5H3;6-9H2,1-5H3;9H,5-8H2,1-4H3;;;;;/t17-,20-;;16-,19+;;;;;;;;/m0.0......../s1.
What are the key properties of tert-butyl 3-ethyl-4-(4-methoxyphenyl)-3-methyl-2,6-dihydropyridine-1-carboxylate;tert-butyl (3R,4S)-3-ethyl-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate;tert-butyl 3-ethyl-4-oxopiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;pentakis(carbon dioxide)?
tert-butyl 3-ethyl-4-(4-methoxyphenyl)-3-methyl-2,6-dihydropyridine-1-carboxylate;tert-butyl (3R,4S)-3-ethyl-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate;tert-butyl 3-ethyl-4-oxopiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;pentakis(carbon dioxide) has a molecular weight of 2062.44 g/mol, XLogP of 18.32, 14 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-4-(4-methoxyphenyl)-3-methyl-2,6-dihydropyridine-1-carboxylate;tert-butyl (3R,4S)-3-ethyl-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate;tert-butyl 3-ethyl-4-oxopiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;pentakis(carbon dioxide) is sourced from PubChem (CID 157346533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).